4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid

C17H14N2O2S — CID 155410143

IUPAC4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2cccc(-c3csc(N)n3)c2)ccc1C(=O)O
InChIInChI=1S/C17H14N2O2S/c1-10-7-12(5-6-14(10)16(20)21)11-3-2-4-13(8-11)15-9-22-17(18)19-15/h2-9H,1H3,(H2,18,19)(H,20,21)
InChIKeyAPLXVWPPRIARBK-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.07
Rot. Bonds3

About 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid

4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid (PubChem CID 155410143) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid
PubChem CID155410143
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2cccc(-c3csc(N)n3)c2)ccc1C(=O)O
InChIInChI=1S/C17H14N2O2S/c1-10-7-12(5-6-14(10)16(20)21)11-3-2-4-13(8-11)15-9-22-17(18)19-15/h2-9H,1H3,(H2,18,19)(H,20,21)
InChIKeyAPLXVWPPRIARBK-UHFFFAOYSA-N
XLogP4.07
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71457823
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71454260
butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate
CID 164568735
4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrochloride
CID 2870539
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090
4-(2,6-dimethyl-4-phenylphenyl)-1,3-thiazol-2-amine
CID 161234714
4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid
CID 22338794
ethane;4-phenyl-1,3-thiazol-2-amine
CID 91233366
2-(2-amino-1,3-thiazol-4-yl)benzoic acid
CID 1409773
4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-amine
CID 155410103
4-[3-(4-fluoro-3-methylphenyl)phenyl]-2-phenyl-1,3-thiazole
CID 163760203
2-methyl-4-(4-methylthiophen-2-yl)benzoic acid
CID 172650087

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid (CID 155410143) is 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid is Cc1cc(-c2cccc(-c3csc(N)n3)c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid?
The InChIKey is APLXVWPPRIARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-10-7-12(5-6-14(10)16(20)21)11-3-2-4-13(8-11)15-9-22-17(18)19-15/h2-9H,1H3,(H2,18,19)(H,20,21).
What are the key properties of 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid?
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid has a molecular weight of 310.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 155410143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).